(3-cyanophenyl)-(diaminomethylidene)azanium

C8H9N4+ — CID 139245630

IUPAC(3-cyanophenyl)-(diaminomethylidene)azanium
SMILESN#Cc1cccc([NH+]=C(N)N)c1
InChIInChI=1S/C8H8N4/c9-5-6-2-1-3-7(4-6)12-8(10)11/h1-4H,(H4,10,11,12)/p+1
InChIKeyGRSCIMXGMTUWQD-UHFFFAOYSA-O
MW161.19 g/mol
LogP-1.46
Rot. Bonds1

About (3-cyanophenyl)-(diaminomethylidene)azanium

(3-cyanophenyl)-(diaminomethylidene)azanium (PubChem CID 139245630) has the molecular formula C8H9N4+ and a molecular weight of 161.19 g/mol. Its IUPAC name is (3-cyanophenyl)-(diaminomethylidene)azanium.

Molecular Properties

Compound Name(3-cyanophenyl)-(diaminomethylidene)azanium
PubChem CID139245630
Molecular FormulaC8H9N4+
Molecular Weight161.19 g/mol
Exact Mass161.08
IUPAC Name(3-cyanophenyl)-(diaminomethylidene)azanium
SMILESN#Cc1cccc([NH+]=C(N)N)c1
InChIInChI=1S/C8H8N4/c9-5-6-2-1-3-7(4-6)12-8(10)11/h1-4H,(H4,10,11,12)/p+1
InChIKeyGRSCIMXGMTUWQD-UHFFFAOYSA-O
XLogP-1.46
TPSA89.80 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.19
LogP ≤ 5-1.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-cyanobenzenecarbothioamide
CID 23279245
3-[2-(3-cyanophenyl)ethynyl]benzonitrile
CID 12022275
3-hydrazinylbenzonitrile chloride
CID 18677448
3-[(Z)-1-amino-2-cyanoethenyl]benzonitrile
CID 12540170
3-cyanobenzoic acid;silver
CID 88821173
[amino-[(3-cyanophenyl)methylsulfanyl]methylidene]azanium bromide
CID 2803477
3-(5-amino-3,4-dihydroxyfuran-2-yl)benzonitrile
CID 123634735
3-[amino(dideuterio)methyl]benzonitrile
CID 175940436
3-(azanylidyne(113C)methyl)(13C)benzoic acid
CID 76973042
3-fluorobenzonitrile;hydrochloride
CID 140590350
2-chloro-N'-(3-cyanophenyl)ethanimidamide
CID 151835289
3-(1-hydroxycyclobutyl)benzonitrile
CID 141367616

Frequently Asked Questions

What is the IUPAC name of (3-cyanophenyl)-(diaminomethylidene)azanium?
The IUPAC name of (3-cyanophenyl)-(diaminomethylidene)azanium (CID 139245630) is (3-cyanophenyl)-(diaminomethylidene)azanium.
What is the SMILES notation for (3-cyanophenyl)-(diaminomethylidene)azanium?
The canonical SMILES for (3-cyanophenyl)-(diaminomethylidene)azanium is N#Cc1cccc([NH+]=C(N)N)c1.
What is the InChIKey of (3-cyanophenyl)-(diaminomethylidene)azanium?
The InChIKey is GRSCIMXGMTUWQD-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H8N4/c9-5-6-2-1-3-7(4-6)12-8(10)11/h1-4H,(H4,10,11,12)/p+1.
What are the key properties of (3-cyanophenyl)-(diaminomethylidene)azanium?
(3-cyanophenyl)-(diaminomethylidene)azanium has a molecular weight of 161.19 g/mol, XLogP of -1.46, 1 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyanophenyl)-(diaminomethylidene)azanium is sourced from PubChem (CID 139245630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).